(2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

C30H54N4O14 — CID 67429539

About (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

(2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 67429539) has the molecular formula C30H54N4O14 and a molecular weight of 694.78 g/mol. Its IUPAC name is (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

• Compound Name: (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
• PubChem CID: 67429539
• Molecular Formula: C30H54N4O14
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.36
• IUPAC Name: (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
• SMILES: CC(C)C[C@@H](C(=O)O)N(C)CC(=O)C(=O)O.CC(C)C[C@@H](C(=O)O)N(C)CC(O)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C10H19NO5.C10H17NO5.2C5H9NO2/c2*1-6(2)4-7(9(13)14)11(3)5-8(12)10(15)16;2*7-5(8)4-2-1-3-6-4/h6-8,12H,4-5H2,1-3H3,(H,13,14)(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16);2*4,6H,1-3H2,(H,7,8)/t7-,8?;7-;2*4-/m0000/s1
• InChIKey: SDNRQKULFGWSGH-MXAQSASCSA-N
• XLogP: -0.42
• TPSA: 291.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The IUPAC name of (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (CID 67429539) is (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).

What is the SMILES notation for (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The canonical SMILES for (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) is CC(C)C[C@@H](C(=O)O)N(C)CC(=O)C(=O)O.CC(C)C[C@@H](C(=O)O)N(C)CC(O)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The InChIKey is SDNRQKULFGWSGH-MXAQSASCSA-N. The full InChI is InChI=1S/C10H19NO5.C10H17NO5.2C5H9NO2/c2*1-6(2)4-7(9(13)14)11(3)5-8(12)10(15)16;2*7-5(8)4-2-1-3-6-4/h6-8,12H,4-5H2,1-3H3,(H,13,14)(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16);2*4,6H,1-3H2,(H,7,8)/t7-,8?;7-;2*4-/m0000/s1.

What are the key properties of (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

(2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 694.78 g/mol, XLogP of -0.42, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 67429539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).